Molecular dynamics input files for "Local sequence context determines the effect of glycine substitutions in collagen triple helices" by Persikov (2026)

This dataset contains CHARMM-GUI-generated hydrated input systems for the molecular dynamics simulations reported in: Persikov, A.V. Local sequence context determines the effect of glycine substitutions in collagen triple helices. Biophysical Journal, 2026. Each folder is named according to the peptide/mutation label used in the manuscript and supplementary materials. Each peptide folder contains: step3_input.pdb: hydrated coordinate/model file generated by CHARMM-GUI step3_input.crd: CHARMM coordinate file step3_input.psf: molecular structure/topology file sysinfo.dat: CHARMM-GUI system information file, including periodic box size and orientation These files represent the hydrated starting systems generated by CHARMM-GUI before equilibration and production molecular dynamics simulations.